原子与分子物理学报2008，Vol.25Issue(3)：565-572,8.
(CdSe)n(n=1,2)团簇性质及CdSe分子热力学性质的理论计算
Theoretical calculation of structure(CdSe)n(n=1,2) and thermodynamic properties of CdSe
摘要
Abstract
Using density functional method(B3LYP) and LanL2DZ basis sets,the Molecular structure parameters and some thermodynamic functions for(case)n(n=1,2)have been calculated.The calculated results of the molecular ions equilibrium geometry(Re),Vibration Frequency,Dipole moments and Mulliken population and dissociation energy for CdSeX(X=0,+1,+2)are listed in the Table 1,the molecular of Cd2Se2 have four stable structures for singlets states and five stable structures for triplets states.Considering the characteristics of different motion types,the electronic and vibrational energy or entropy of molecule are assumed to be torresponding values of their solid states,then based on this approximation,△Hθ,△Sθ,△Gθ and Kp of reactions for Cd and Se have been calculated.It shows that,with the scope of temperature of 298～1400 K,the value of free reaction of Cd and Se is negative,and the negative value increases with the increasing temperature.,which indieates that within the scope of temperature,the reaction can occur spontaneously,and the tendency of thespontaneity goes up along with the temperature,but the balance constant(Kp) decreases gradually,that is,the degree of the reaction decreases with the increasing temperature.The electric conductivity of the molecule material (CdSe)strengthens with the increasing pressure.关键词
(CdSe)n(n=1,2)/微观结构/热力学性质Key words
CdSe/structure properties/thermodynamic properties分类
数理科学引用本文复制引用
刘信平,张驰,李光大,刘红霞..(CdSe)n(n=1,2)团簇性质及CdSe分子热力学性质的理论计算[J].原子与分子物理学报,2008,25(3):565-572,8.基金项目
生物资源保护与利用湖北省重点实验室(湖北民族学院)资助项目(2007018) （湖北民族学院）
